logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ACROSORGANICS-ZINC02013560

 MMsINC code: MMs00012317
Type: Neutral
Formula: C8H18O
SMILES:   OC(CCCCCC)C
InChI:   InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=2.80452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.30507  SlogP: 2.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614672  Sterimol/B1: 2.79352  Sterimol/B2: 2.91501  Sterimol/B3: 3.15092
  Sterimol/B4: 3.20861  Sterimol/L: 13.4675 
 
 Surface and Volume Properties
  Accessible surface: 372.793  Positive charged surface: 290.051  Negative charged surface: 82.7417  Volume: 161.625
  Hydrophobic surface: 285.704  Hydrophilic surface: 87.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.